
 CHEMBL49954

 62 65  0  0  0  0  0  0  0  0999 V2000
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   10.9136    2.4615   -2.2429 C   0  0  0  0  0
   11.3842    1.6089   -1.5034 O   0  0  0  0  0
   11.6529    2.8869   -3.2949 O   0  0  0  0  0
    9.5691    4.6244   -4.5019 Cl  0  0  0  0  0
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    5.6314    6.3473    1.9064 H   0  0  0  0  0
    7.5067    5.1959    0.9225 H   0  0  0  0  0
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    9.2388    0.0160   -1.7653 H   0  0  0  0  0
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    5.5134   -0.8372    1.3808 H   0  0  0  0  0
    6.8337    1.1639    1.6310 H   0  0  0  0  0
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   12.4804    2.3764   -3.2273 H   0  0  0  0  0
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  2 39  1  0  0  0
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  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
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  7 35  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL49954

>  <PubChem CID>
44293911

>  <Formula>
C26H27ClN4O3S

>  <Molecular Weight>
511.037000

>  <IUPAC Name>
2-butyl-5-chloro-3-[[4-[[(2S)-2-pyrrol-1-yl-3-thiophen-2-ylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CS3)N4C=CC=C4)C(=O)O)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CS3)N4C=CC=C4)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C26H27ClN4O3S/c1-2-3-8-22-29-24(27)23(26(33)34)31(22)17-18-9-11-19(12-10-18)28-25(32)21(30-13-4-5-14-30)16-20-7-6-15-35-20/h4-7,9-15,21H,2-3,8,16-17H2,1H3,(H,28,32)(H,33,34)/t21-/m0/s1

>  <InChI Key>
FUKJLFAEUAUNJO-NRFANRHFSA-N

